{
  "abstract": "The accurate optical modeling of carbonaceous soot nanoparticles is computationally challenging due to their complex morphologies and the multi-scale nature of their electromagnetic interactions. In this work, we bridge the gap between atomistic and continuum computational methods by coupling the semi-empirical dynamic atomic dipole interaction (DADI) model with the surface integral equation (SIE) method. By deriving effective complex refractive indices from atomistically defined primary soot nanoparticles via the DADI model, we parametrize equivalent continuous surface boundaries in the open-source SIE code HELIOS. The optical cross sections of isolated spherules and non-overlapping spherules are benchmarked against the T-matrix method, whereas interpenetrated spherules are assessed through a quantitative comparison between DADI and SIE. Both approaches demonstrate exceptional agreement for isolated and separated particles. For closely interacting and interpenetrated configurations, DADI and SIE effectively capture fundamental near-field dipole-dipole interactions, shifting the primary ultraviolet absorption peak and enhancing visible absorption, despite minor quantitative discrepancies inherent to atomic versus continuum representations. Finally, we demonstrate the scalability of this coupled approach by computing the absorption cross section of a realistic, highly complex soot aggregate reconstructed via 3D tomography, establishing a highly efficient pathway that bypasses the prohibitive computational costs of fully atomistic or volumetric methods.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "name": "N. Brosseau-Habert"
    },
    {
      "name": "P. Mavrikakis"
    },
    {
      "name": "Sylvain Picaud"
    },
    {
      "name": "O.J.F. Martin"
    },
    {
      "name": "M. Devel"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/fg8c7ae80fmf3.bib",
  "cited_by": 0,
  "doi": "10.1016/j.optcom.2026.133843",
  "fulltext_url": null,
  "id": "fg8c7ae80fmf3",
  "issns": [
    "0030-4018",
    "1873-0310"
  ],
  "landing_url": "https://hal.science/hal-05799624v1",
  "language": "en",
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.phys"
    ],
    [
      "openalex",
      "2206|Radiative Heat Transfer Studies"
    ]
  ],
  "openalex": "W7221330839",
  "pdf_url": "https://hal.science/hal-05799624/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-10",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/fg8c7ae80fmf3.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:57Z",
      "native_id": "hal-05799624",
      "source": "hal",
      "url": "https://hal.science/hal-05799624v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "hal:0.phys",
      "subfield": "general"
    }
  ],
  "title": "Bridging atomistic and surface integral approaches for the efficient modeling of the optical properties of soot",
  "title_text": "Bridging atomistic and surface integral approaches for the efficient modeling of the optical properties of soot",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:57Z",
  "url": "https://research.draconitic.com/paper/fg8c7ae80fmf3",
  "venue": "Optics Communications",
  "versions": []
}